4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

C45H58N14O11 — CID 160567555

About 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 160567555) has the molecular formula C45H58N14O11 and a molecular weight of 971.05 g/mol. Its IUPAC name is 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
• PubChem CID: 160567555
• Molecular Formula: C45H58N14O11
• Molecular Weight: 971.05 g/mol
• Exact Mass: 970.44
• IUPAC Name: 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCC(=O)N4CCN(C)CC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCC(=O)O)cc3)c2n1
• InChI: InChI=1S/C25H34N8O5.C20H24N6O6/c1-31-9-11-32(12-10-31)20(35)8-7-19(34)27-15-17-3-5-18(6-4-17)16-33-23-21(28-25(33)36)22(26)29-24(30-23)38-14-13-37-2;1-31-8-9-32-19-24-17(21)16-18(25-19)26(20(30)23-16)11-13-4-2-12(3-5-13)10-22-14(27)6-7-15(28)29/h3-6H,7-16H2,1-2H3,(H,27,34)(H,28,36)(H2,26,29,30);2-5H,6-11H2,1H3,(H,22,27)(H,23,30)(H,28,29)(H2,21,24,25)
• InChIKey: RACVZVNLYKBNCC-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 335.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.05
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?

The IUPAC name of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (CID 160567555) is 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.

What is the SMILES notation for 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?

The canonical SMILES for 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCC(=O)N4CCN(C)CC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCC(=O)O)cc3)c2n1.

What is the InChIKey of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?

The InChIKey is RACVZVNLYKBNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O5.C20H24N6O6/c1-31-9-11-32(12-10-31)20(35)8-7-19(34)27-15-17-3-5-18(6-4-17)16-33-23-21(28-25(33)36)22(26)29-24(30-23)38-14-13-37-2;1-31-8-9-32-19-24-17(21)16-18(25-19)26(20(30)23-16)11-13-4-2-12(3-5-13)10-22-14(27)6-7-15(28)29/h3-6H,7-16H2,1-2H3,(H,27,34)(H,28,36)(H2,26,29,30);2-5H,6-11H2,1H3,(H,22,27)(H,23,30)(H,28,29)(H2,21,24,25).

What are the key properties of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?

4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 971.05 g/mol, XLogP of 0.20, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 160567555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).